| SpectraBase Spectrum ID |
31LchOcdNzT |
| Name |
Cer 30:1;2O/36:0;O(FA 21:2) |
| Classification |
Sphingolipids [SP] |
| Comments |
Ceramide Esterified omega-hydroxy fatty acid-sphingosine |
| Copyright |
Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
1306.284427476 u |
| Formula |
C87H167NO5 |
| InChI |
InChI=1S/C87H167NO5/c1-3-5-7-9-11-13-15-17-19-21-23-24-25-35-38-41-44-47-51-55-59-63-67-71-75-79-85(90)84(83-89)88-86(91)80-76-72-68-64-60-56-52-48-45-42-39-36-33-31-29-27-26-28-30-32-34-37-40-43-46-50-54-58-62-66-70-74-78-82-93-87(92)81-77-73-69-65-61-57-53-49-22-20-18-16-14-12-10-8-6-4-2/h14,16,20,22,75,79,84-85,89-90H,3-13,15,17-19,21,23-74,76-78,80-83H2,1-2H3,(H,88,91)/b16-14-,22-20-,79-75+ |
| InChIKey |
CCPXQXMTNBIQAD-GWSUTCEENA-N |
| Ion Polarity |
N |
| Literature Reference |
Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI |
https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion |
[M+CH3COO]- |
| SMILES |
CCCCCCCCCCCCCCCCCCCCCCCCC\C=C\C(O)C(CO)NC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCC\C=C/C\C=C/CCCCCC |
| Sample Comments |
theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |
